1-(methylamino)-3-[3-[4-(piperidin-4-ylmethylamino)-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]propan-2-ol

C25H32N6O2 — CID 118881352

IUPAC1-(methylamino)-3-[3-[4-(piperidin-4-ylmethylamino)-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(NCC3CCNCC3)cc(-c3ccncc3)n2)c1
InChIInChI=1S/C25H32N6O2/c1-26-16-21(32)17-33-22-4-2-3-20(13-22)25-30-23(19-7-11-28-12-8-19)14-24(31-25)29-15-18-5-9-27-10-6-18/h2-4,7-8,11-14,18,21,26-27,32H,5-6,9-10,15-17H2,1H3,(H,29,30,31)
InChIKeyOCJFTJRLXIPKIZ-UHFFFAOYSA-N
MW448.57 g/mol
LogP2.58
Rot. Bonds10

About 1-(methylamino)-3-[3-[4-(piperidin-4-ylmethylamino)-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]propan-2-ol

1-(methylamino)-3-[3-[4-(piperidin-4-ylmethylamino)-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]propan-2-ol (PubChem CID 118881352) has the molecular formula C25H32N6O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 1-(methylamino)-3-[3-[4-(piperidin-4-ylmethylamino)-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(methylamino)-3-[3-[4-(piperidin-4-ylmethylamino)-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]propan-2-ol
PubChem CID118881352
Molecular FormulaC25H32N6O2
Molecular Weight448.57 g/mol
Exact Mass448.26
IUPAC Name1-(methylamino)-3-[3-[4-(piperidin-4-ylmethylamino)-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(NCC3CCNCC3)cc(-c3ccncc3)n2)c1
InChIInChI=1S/C25H32N6O2/c1-26-16-21(32)17-33-22-4-2-3-20(13-22)25-30-23(19-7-11-28-12-8-19)14-24(31-25)29-15-18-5-9-27-10-6-18/h2-4,7-8,11-14,18,21,26-27,32H,5-6,9-10,15-17H2,1H3,(H,29,30,31)
InChIKeyOCJFTJRLXIPKIZ-UHFFFAOYSA-N
XLogP2.58
TPSA104.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 52.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1-(methylamino)-3-[3-[4-(piperidin-4-ylmethylamino)-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)-3-[3-[4-(piperidin-4-ylmethylamino)-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]propan-2-ol?
The IUPAC name of 1-(methylamino)-3-[3-[4-(piperidin-4-ylmethylamino)-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]propan-2-ol (CID 118881352) is 1-(methylamino)-3-[3-[4-(piperidin-4-ylmethylamino)-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(methylamino)-3-[3-[4-(piperidin-4-ylmethylamino)-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(methylamino)-3-[3-[4-(piperidin-4-ylmethylamino)-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]propan-2-ol is CNCC(O)COc1cccc(-c2nc(NCC3CCNCC3)cc(-c3ccncc3)n2)c1.
What is the InChIKey of 1-(methylamino)-3-[3-[4-(piperidin-4-ylmethylamino)-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]propan-2-ol?
The InChIKey is OCJFTJRLXIPKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O2/c1-26-16-21(32)17-33-22-4-2-3-20(13-22)25-30-23(19-7-11-28-12-8-19)14-24(31-25)29-15-18-5-9-27-10-6-18/h2-4,7-8,11-14,18,21,26-27,32H,5-6,9-10,15-17H2,1H3,(H,29,30,31).
What are the key properties of 1-(methylamino)-3-[3-[4-(piperidin-4-ylmethylamino)-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]propan-2-ol?
1-(methylamino)-3-[3-[4-(piperidin-4-ylmethylamino)-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]propan-2-ol has a molecular weight of 448.57 g/mol, XLogP of 2.58, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)-3-[3-[4-(piperidin-4-ylmethylamino)-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 118881352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).